 The log file for latte_lib
 
 CONTROL{                                          }                                                 
  
 WARNING: variable JobName= is missing. I will use a default value instead ...
 WARNING: variable PARAMPATH= is missing. I will use a default value instead ...
 WARNING: variable DEBUGON= is missing. I will use a default value instead ...
 WARNING: variable FERMIM= is missing. I will use a default value instead ...
 WARNING: variable CGORLIB= is missing. I will use a default value instead ...
 WARNING: variable NORECS= is missing. I will use a default value instead ...
 WARNING: variable VDWON= is missing. I will use a default value instead ...
 WARNING: variable ORDERNMOL= is missing. I will use a default value instead ...
 WARNING: variable LCNON= is missing. I will use a default value instead ...
 WARNING: variable LCNITER= is missing. I will use a default value instead ...
 WARNING: variable MDON= is missing. I will use a default value instead ...
 WARNING: variable PBCON= is missing. I will use a default value instead ...
 WARNING: variable RESTART= is missing. I will use a default value instead ...
 WARNING: variable NGPU= is missing. I will use a default value instead ...
 WARNING: variable COMPFORCE= is missing. I will use a default value instead ...
 WARNING: variable DOSFIT= is missing. I will use a default value instead ...
 WARNING: variable INTS2FIT= is missing. I will use a default value instead ...
 WARNING: variable NFITSTEP= is missing. I will use a default value instead ...
 WARNING: variable QFIT= is missing. I will use a default value instead ...
 WARNING: variable PPFITON= is missing. I will use a default value instead ...
 WARNING: variable ALLFITON= is missing. I will use a default value instead ...
 WARNING: variable PPSTEP= is missing. I will use a default value instead ...
 WARNING: variable BISTEP= is missing. I will use a default value instead ...
 WARNING: variable PP2FIT= is missing. I will use a default value instead ...
 WARNING: variable BINT2FIT= is missing. I will use a default value instead ...
 WARNING: variable PPNMOL= is missing. I will use a default value instead ...
 WARNING: variable PPNGEOM= is missing. I will use a default value instead ...
 WARNING: variable PARREP= is missing. I will use a default value instead ...
 WARNING: variable VERBOSE= is missing. I will use a default value instead ...
 WARNING: variable MIXER= is missing. I will use a default value instead ...
 WARNING: variable RESTARTLIB= is missing. I will use a default value instead ...
 WARNING: variable CGTOL= is missing. I will use a default value instead ...
 WARNING: variable ELEC_ETOL= is missing. I will use a default value instead ...
 WARNING: variable COULACC= is missing. I will use a default value instead ...
 WARNING: variable COULCUT= is missing. I will use a default value instead ...
 WARNING: variable COULR1= is missing. I will use a default value instead ...
 WARNING: variable CHTOL= is missing. I will use a default value instead ...
 WARNING: variable BETA= is missing. I will use a default value instead ...
 WARNING: variable MCSIGMA= is missing. I will use a default value instead ...
 WARNING: variable PPBETA= is missing. I will use a default value instead ...
 WARNING: variable PPSIGMA= is missing. I will use a default value instead ...
 WARNING: variable ER= is missing. I will use a default value instead ...
 WARNING: variable INITIALIZED= is missing. I will use a default value instead ...
  
  
 ############### Parameters used for this run ################
  CONTROL{                                          
  xControl=           1
  DEBUGON=           0
  FERMIM=           6
  CGORLIB=           1
  NORECS=           1
  ENTROPYKIND=           1
  PPOTON=           1
  VDWON=           0
  SPINON=           0
  ELECTRO=           1
  ELECMETH=           0
  MAXSCF=         450
  MINSP2ITER=          22
  FULLQCONV=           1
  QITER=           3
  ORDERNMOL=           0
  SPARSEON=           1
  THRESHOLDON=           1
  FILLINSTOP=         100
  BLKSZ=           4
  MSPARSE=        1500
  LCNON=           0
  LCNITER=           4
  RELAX=           0
  MAXITER=      100000
  MDON=           1
  PBCON=           1
  RESTART=           0
  CHARGE=           0
  XBO=           1
  XBODISON=           1
  XBODISORDER=           5
  NGPU=           2
  KON=           0
  COMPFORCE=           1
  DOSFIT=           0
  INTS2FIT=           1
  NFITSTEP=        5000
  QFIT=           0
  PPFITON=           0
  ALLFITON=           0
  PPSTEP=         500
  BISTEP=         500
  PP2FIT=           2
  BINT2FIT=           6
  PPNMOL=          10
  PPNGEOM=         200
  PARREP=           0
  VERBOSE=           0
  MIXER=           0
  RESTARTLIB=           0
  CGTOL=   9.9999999747524271E-007
  KBT=   0.0000000000000000     
  SPINTOL=   1.0000000000000000E-004
  ELEC_ETOL=   1.0000000474974513E-003
  ELEC_QTOL=   1.0000000000000000E-008
  COULACC=   9.9999999747524271E-007
  COULCUT=  -500.00000000000000     
  COULR1=   500.00000000000000     
  BREAKTOL=   9.9999999999999995E-007
  QMIX=  0.25000000000000000     
  SPINMIX=  0.25000000000000000     
  MDMIX=  0.25000000000000000     
  NUMTHRESH=   9.9999999999999995E-007
  CHTOL=   9.9999997764825821E-003
  SKIN=   1.0000000000000000     
  RLXFTOL=   9.9999999999999995E-008
  BETA=   1000.0000000000000     
  MCSIGMA=  0.20000000298023224     
  PPBETA=   1000.0000000000000     
  PPSIGMA=   9.9999997764825821E-003
  ER=   1.0000000000000000     
  JobName=MyJob                                                                                               
  BASISTYPE=NONORTHO                                                                                            
  SP2CONV=REL                                                                                                 
  RELAXTYPE=SD                                                                                                  
  PARAMPATH=./TBparam                                                                                           
  COORDSFILE=./coords.dat                                                                                        
  INITIALIZED= F
  }                                                 
  
 ./TBparam/electrons.dat
 MDCONTROL{                                        }                                                 
  
 WARNING: variable RNDIST= is missing. I will use a default value instead ...
 WARNING: variable SEEDINIT= is missing. I will use a default value instead ...
 WARNING: variable NPTTYPE= is missing. I will use a default value instead ...
 WARNING: variable UDNEIGH= is missing. I will use a default value instead ...
 WARNING: variable DUMPFREQ= is missing. I will use a default value instead ...
 WARNING: variable RSFREQ= is missing. I will use a default value instead ...
 WARNING: variable WRTFREQ= is missing. I will use a default value instead ...
 WARNING: variable TOINITTEMP5= is missing. I will use a default value instead ...
 WARNING: variable THERMPER= is missing. I will use a default value instead ...
 WARNING: variable THERMRUN= is missing. I will use a default value instead ...
 WARNING: variable NVTON= is missing. I will use a default value instead ...
 WARNING: variable NPTON= is missing. I will use a default value instead ...
 WARNING: variable AVEPER= is missing. I will use a default value instead ...
 WARNING: variable SEED= is missing. I will use a default value instead ...
 WARNING: variable SHOCKON= is missing. I will use a default value instead ...
 WARNING: variable SHOCKSTART= is missing. I will use a default value instead ...
 WARNING: variable SHOCKDIR= is missing. I will use a default value instead ...
 WARNING: variable MDADAPT= is missing. I will use a default value instead ...
 WARNING: variable GETHUG= is missing. I will use a default value instead ...
 WARNING: variable RSLEVEL= is missing. I will use a default value instead ...
 WARNING: variable DT= is missing. I will use a default value instead ...
 WARNING: variable TEMPERATURE= is missing. I will use a default value instead ...
 WARNING: variable FRICTION= is missing. I will use a default value instead ...
 WARNING: variable PTARGET= is missing. I will use a default value instead ...
 WARNING: variable UPARTICLE= is missing. I will use a default value instead ...
 WARNING: variable USHOCK= is missing. I will use a default value instead ...
 WARNING: variable C0= is missing. I will use a default value instead ...
 WARNING: variable E0= is missing. I will use a default value instead ...
 WARNING: variable V0= is missing. I will use a default value instead ...
 WARNING: variable P0= is missing. I will use a default value instead ...
 WARNING: variable DUMMY= is missing. I will use a default value instead ...
  
  
 ############### Parameters used for this run ################
  MDCONTROL{                                        
  MAXITER=          -1
  UDNEIGH=           1
  DUMPFREQ=         250
  RSFREQ=         500
  WRTFREQ=          25
  TOINITTEMP5=           1
  THERMPER=         500
  THERMRUN=       50000
  NVTON=           0
  NPTON=           0
  AVEPER=        1000
  SEED=          54
  SHOCKON=           0
  SHOCKSTART=      100000
  SHOCKDIR=           1
  MDADAPT=           0
  GETHUG=           0
  RSLEVEL=           0
  DT=  0.25000000000000000     
  TEMPERATURE=   300.00000000000000     
  FRICTION=   1000.0000000000000     
  PTARGET=   0.0000000000000000     
  UPARTICLE=   500.00000000000000     
  USHOCK=  -4590.0000000000000     
  C0=   1300.0000000000000     
  E0=  -795.72497558593750     
  V0=   896.98486328125000     
  P0=   8.3149001002311707E-002
  RNDIST=GAUSSIAN                                                                                            
  SEEDINIT=UNIFORM                                                                                             
  NPTTYPE=ISO                                                                                                 
  DUMMY= F
  }                                                 
  
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 LIBCALLS          82
 Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -117.48162972769103        12.560201275368994        0.0000000000000000        3.1387793445426220     
 LIBCALLS          83
 Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -118.34080112521505        13.358507776606700        0.0000000000000000        3.1076005013428842     
 LIBCALLS          84
 Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -119.20206255799097        14.183999576696523        0.0000000000000000        3.0762625451098367     
 LIBCALLS          85
 Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -120.03875955947012        15.008549885925623        0.0000000000000000        3.0458557745855401     
 LIBCALLS          86
 Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -120.82281065648482        15.799445052997022        0.0000000000000000        3.0175902569508040     
 LIBCALLS          87
 Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -121.52638053902615        16.521105731022047        0.0000000000000000        2.9925661691795984     
 LIBCALLS          88
 Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -122.12297505178334        17.137613862262167        0.0000000000000000        2.9718740800190462     
 LIBCALLS          89
 Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -122.58954501498538        17.615819283155187        0.0000000000000000        2.9563457612376758     
 LIBCALLS          90
 Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -122.90768650775293        17.928615619513138        0.0000000000000000        2.9466637669908935     
 LIBCALLS          91
 Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -123.06510359278838        18.057846294334183        0.0000000000000000        2.9432773288779130     
 LIBCALLS          92
 Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -123.05653995529889        17.996310208253615        0.0000000000000000        2.9463730237128352     
 LIBCALLS          93
 Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -122.88443709725219        17.748486968230267        0.0000000000000000        2.9557418006906766     
 LIBCALLS          94
 Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -122.55804625906457        17.329857520510558        0.0000000000000000        2.9710497340098647     
 LIBCALLS          95
 Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -122.09316916859144        16.764989519228550        0.0000000000000000        2.9916333369114647     
 LIBCALLS          96
 Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -121.51050736457847        16.084787212290774        0.0000000000000000        3.0167038701280053     
 LIBCALLS          97
 Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -120.83475656442954        15.323405512114466        0.0000000000000000        3.0451593241515909     
 LIBCALLS          98
 Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -120.09218577985371        14.515310319889227        0.0000000000000000        3.0759929793994090     
 LIBCALLS          99
 Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -119.30969482099719        13.692843612811791        0.0000000000000000        3.1081426979179545     
 LIBCALLS         100
 Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -118.51358261827596        12.884492109393644        0.0000000000000000        3.1405428597121636     
